Brightway Flows 1.0
GitHub

Gabapentin

fo-94ef89732dd35452

Identity

Type
Neutral molecule
CAS
60142-96-3
EC
262-076-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Gabapentin

What it is used for

1

Roles, not types. A substance bears as many as apply — sulfluramid is an insecticide and an acaricide — and each is a class ChEBI curates, asserted with ChEBI’s own has role. The narrow ones publish the broad ones alongside them, so a substance filed as a herbicide is a pesticide here too. See agricultural chemicals for what the axis is and which classes are published.

Role Definition Evidence
environmental contaminant CHEBI:78298 Any minor or unwanted substance introduced into the environment that can have undesired effects. ChEBI

Alternative labels

22

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string UGJMXCAKCUNAIE-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
IUPAC name chemrof:IUPAC_name 1-(Aminomethyl)cyclohexaneacetic acid
Molecular formula chemrof:molecular_formula C9H17NO2
Molecular mass chemrof:molecular_mass 171.24
Monoisotopic mass chemrof:monoisotopic_mass 171.125929, 171.12593
SMILES string chemrof:smiles_string NCC1(CC(=O)O)CCCCC1

Known URLs

59

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource URL Recorded by
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=60142-96-3 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42797 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.056.415 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0020074 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB00996 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB00996 enrich_references.pubchem_identifier_url
drugcentral drugcentral:1264 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/1264 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=742194 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL940 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/6CW7F3G59X enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0005015 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J39.388F enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/D00332 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C07018 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D00332 enrich_references.pubchem_identifier_url
lincs.smallmolecule lincs.smallmolecule:LSM-5716 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=38702 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C1108 enrich_references.pubchem_identifier_url
patent patent:EP1140793 enrich_references.chebi_xrefs
patent patent:US2008103334 enrich_references.chebi_xrefs
patent patent:US2008269326 enrich_references.chebi_xrefs
patent patent:US2009043126 enrich_references.chebi_xrefs
patent patent:US2009292138 enrich_references.chebi_xrefs
patent patent:US2012046272 enrich_references.chebi_xrefs
patent patent:WO2005037784 enrich_references.chebi_xrefs
patent patent:WO2008060572 enrich_references.chebi_xrefs
patent patent:WO2010023694 enrich_references.chebi_xrefs
pdb-ccd pdb-ccd:GBN enrich_references.chebi_xrefs
pharmgkb.org https://www.pharmgkb.org/chemical/PA449720 enrich_references.pubchem_identifier_url
pharos.nih.gov https://pharos.nih.gov/ligands/J547ZN14YPTA enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL940 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/3446 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/22048285 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22144034 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22240839 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22240859 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22279347 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22296650 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22345405 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22352861 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22419014 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22422817 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22464746 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22467888 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22556282 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22575516 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22612015 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22865488 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22888801 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22934077 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22946876 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23018586 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23053645 enrich_references.chebi_xrefs
reaxys reaxys:2359739 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/25480 enrich_references.pubchem_identifier_url
vsdb vsdb:2975 enrich_references.chebi_xrefs
Wikidata https://www.wikidata.org/wiki/Q410352 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Gabapentin enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
730d5112-7fef-418d-9ede-ef884ac3c12a Environmental → Air → Aircraft cruise height EF 3.1 kg 2
d9c5286c-4524-4f04-a668-03d75f7b20bc Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
b3052545-5846-4de0-a04a-9ad96a27dc0f Environmental → Air → Indoor EF 3.1 kg 2
a636c8e1-74b5-463a-8bab-f973e98717ac Environmental → Air → Long-term EF 3.1 kg 0
a590e347-8225-4d3d-97dc-286eb1f91fce Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
98bad98b-cc37-46f4-8c2c-cfb0907c44e0 Environmental → Air → Unknown EF 3.1 kg 2
ef20fb6b-e841-4e09-9672-291456e33750 Environmental → Ground → Agricultural EF 3.1 kg 2
28c77584-118a-4d61-be8d-24f035b3e439 Environmental → Ground → Non-agricultural EF 3.1 kg 2
4d3179f1-e1ee-401c-b638-4cf2284880c8 Environmental → Ground → Unknown EF 3.1 kg 2
7616acdd-aede-4196-952f-b39853db7c91 Environmental → Water → Long-term EF 3.1 kg 0
8101cc8f-cdb7-48ca-bd67-e4084687b257 Environmental → Water → Ocean EF 3.1 kg 2
5c19117f-704a-4f67-984d-c1f47b07b1d3 Environmental → Water → Surface water EF 3.1 kg 2
dc350bde-16b0-4dc8-9a46-97f761529dcc Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON 
{
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      "@value": "Fanatrex",
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    },
    {
      "@value": "Gabamox",
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        ],
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    },
    {
      "@value": "gabapentina",
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    },
    {
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    },
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        "prov:wasDerivedFrom": "chebi synonym match"
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    },
    {
      "@value": "Gabarone",
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      "@lang": "en",
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        ],
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    },
    {
      "@value": "Generis",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Gralise",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Neuril",
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          "https://commonchemistry.cas.org/detail?cas_rn=60142-96-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Neurontin",
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        "prov:wasAttributedTo": "brightway-flows",
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    },
    {
      "@value": "Neuronyin",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Nupentin",
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      }
    },
    {
      "@value": "Sigma G 154",
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